GENERAL INFO

Title: 000183563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1117.63065574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0113 7.2455 -0.3804 9.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3126 -155.4416 -150.0894 7.7775 1.4548 -4.1152

JOB |

Energies

Energy Value Units
SCF Done: -1117.63064908 Eh
Zero-point correction 0.467270 Eh
Thermal correction to Energy 0.492898 Eh
Thermal correction to Enthalpy 0.493842 Eh
Thermal correction to Gibbs Free Energy 0.414216 Eh
Sum of electronic and zero-point Energies -1117.163379 Eh
Sum of electronic and thermal Energies -1117.137751 Eh
Sum of electronic and thermal Enthalpies -1117.136807 Eh
Sum of electronic and thermal Free Energies -1117.216433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8138 7.3821 -0.6980 9.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6147 -157.1752 -149.7703 8.7126 0.7536 -3.5908

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